REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1om3_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.631 176.600 0.051 0.000 1.382 1 E CA 0.000 56.418 56.400 0.031 0.000 0.976 1 E CB 0.000 29.716 29.700 0.026 0.000 0.812 2 V N 3.931 123.872 119.914 0.045 0.000 2.617 2 V HA 0.021 4.141 4.120 -0.000 0.000 0.304 2 V C 0.013 176.164 176.094 0.096 0.000 1.040 2 V CA 1.036 63.386 62.300 0.084 0.000 1.149 2 V CB 1.025 32.798 31.823 -0.083 0.000 0.914 2 V HN 0.624 nan 8.190 nan 0.000 0.487 3 Q N 4.097 124.011 119.800 0.189 0.000 2.345 3 Q HA 0.686 5.026 4.340 -0.000 0.000 0.275 3 Q C -1.767 174.337 176.000 0.174 0.000 1.063 3 Q CA -0.791 55.095 55.803 0.138 0.000 0.819 3 Q CB 2.619 31.409 28.738 0.087 0.000 1.356 3 Q HN 0.531 nan 8.270 nan 0.000 0.418 4 L N 1.047 122.344 121.223 0.124 0.000 2.388 4 L HA 0.730 5.070 4.340 -0.000 0.000 0.264 4 L C -1.137 175.777 176.870 0.074 0.000 0.998 4 L CA -0.797 54.094 54.840 0.085 0.000 0.817 4 L CB 2.358 44.454 42.059 0.061 0.000 1.338 4 L HN 0.328 nan 8.230 nan 0.000 0.414 5 V N 0.989 120.936 119.914 0.055 0.000 2.567 5 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 5 V C -0.564 175.581 176.094 0.085 0.000 1.047 5 V CA -0.753 61.592 62.300 0.075 0.000 0.880 5 V CB 1.597 33.461 31.823 0.069 0.000 1.009 5 V HN 0.674 nan 8.190 nan 0.000 0.429 6 E N 1.880 122.149 120.200 0.114 0.000 2.349 6 E HA 0.734 5.084 4.350 -0.000 0.000 0.262 6 E C -0.091 176.584 176.600 0.124 0.000 1.088 6 E CA 0.016 56.517 56.400 0.168 0.000 0.899 6 E CB 1.545 31.390 29.700 0.241 0.000 1.044 6 E HN 0.671 nan 8.360 nan 0.000 0.420 7 S N -0.219 115.552 115.700 0.117 0.000 2.570 7 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 7 S C 0.101 174.710 174.600 0.015 0.000 1.149 7 S CA 0.066 58.296 58.200 0.050 0.000 0.837 7 S CB 1.268 64.484 63.200 0.025 0.000 1.124 7 S HN 0.868 nan 8.310 nan 0.000 0.465 8 G N 1.170 109.959 108.800 -0.019 0.000 2.184 8 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.206 8 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.206 8 G C 0.697 175.544 174.900 -0.088 0.000 0.995 8 G CA 0.129 45.193 45.100 -0.059 0.000 0.651 8 G HN 1.337 nan 8.290 nan 0.000 0.511 9 G N -0.181 108.581 108.800 -0.064 0.000 2.630 9 G HA2 0.667 4.627 3.960 -0.000 0.000 0.236 9 G HA3 0.667 4.627 3.960 -0.000 0.000 0.236 9 G C 0.726 175.584 174.900 -0.069 0.000 1.248 9 G CA 1.248 46.304 45.100 -0.073 0.000 0.844 9 G HN 1.753 nan 8.290 nan 0.000 0.588 10 G N -0.936 107.820 108.800 -0.072 0.000 2.344 10 G HA2 0.454 4.414 3.960 -0.000 0.000 0.282 10 G HA3 0.454 4.414 3.960 -0.000 0.000 0.282 10 G C -1.876 172.987 174.900 -0.062 0.000 1.281 10 G CA -0.529 44.535 45.100 -0.060 0.000 0.877 10 G HN 1.188 nan 8.290 nan 0.000 0.494 11 L N 1.099 122.284 121.223 -0.064 0.000 2.296 11 L HA 0.796 5.136 4.340 -0.000 0.000 0.286 11 L C 0.173 176.995 176.870 -0.080 0.000 1.023 11 L CA -0.835 53.967 54.840 -0.064 0.000 0.812 11 L CB 1.217 43.237 42.059 -0.063 0.000 1.223 11 L HN 0.921 nan 8.230 nan 0.000 0.421 12 V N 2.032 121.902 119.914 -0.074 0.000 3.046 12 V HA 0.646 4.766 4.120 -0.000 0.000 0.316 12 V C -0.223 175.829 176.094 -0.069 0.000 1.104 12 V CA -1.241 61.013 62.300 -0.076 0.000 1.006 12 V CB 1.694 33.479 31.823 -0.064 0.000 1.058 12 V HN 0.631 nan 8.190 nan 0.000 0.440 13 K N 1.363 121.718 120.400 -0.075 0.000 2.118 13 K HA 0.731 5.051 4.320 -0.000 0.000 0.267 13 K C 0.237 176.849 176.600 0.020 0.000 0.991 13 K CA 0.009 56.265 56.287 -0.052 0.000 0.916 13 K CB 1.468 33.896 32.500 -0.120 0.000 1.041 13 K HN 1.076 nan 8.250 nan 0.000 0.455 14 A N 1.331 124.173 122.820 0.037 0.000 2.540 14 A HA 0.363 4.683 4.320 -0.000 0.000 0.239 14 A C 1.240 178.869 177.584 0.075 0.000 1.061 14 A CA 0.999 53.067 52.037 0.053 0.000 0.758 14 A CB -0.814 18.217 19.000 0.052 0.000 0.991 14 A HN 0.926 nan 8.150 nan 0.000 0.502 15 G N 1.428 110.266 108.800 0.064 0.000 2.241 15 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.244 15 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.244 15 G C 0.985 175.923 174.900 0.062 0.000 0.998 15 G CA 0.499 45.638 45.100 0.065 0.000 0.621 15 G HN 1.950 nan 8.290 nan 0.000 0.519 16 G N -0.226 108.612 108.800 0.063 0.000 2.588 16 G HA2 0.578 4.538 3.960 -0.000 0.000 0.281 16 G HA3 0.578 4.538 3.960 -0.000 0.000 0.281 16 G C 0.016 174.915 174.900 -0.001 0.000 1.236 16 G CA 0.746 45.876 45.100 0.049 0.000 0.969 16 G HN 0.915 nan 8.290 nan 0.000 0.504 17 S N -1.214 114.471 115.700 -0.025 0.000 2.532 17 S HA 0.673 5.143 4.470 -0.000 0.000 0.301 17 S C -1.048 173.483 174.600 -0.116 0.000 1.083 17 S CA -0.399 57.754 58.200 -0.079 0.000 1.025 17 S CB 1.727 64.884 63.200 -0.072 0.000 1.056 17 S HN 0.570 nan 8.310 nan 0.000 0.494 18 L N 2.115 123.224 121.223 -0.190 0.000 2.482 18 L HA 0.700 5.040 4.340 -0.000 0.000 0.263 18 L C -1.541 175.157 176.870 -0.286 0.000 0.957 18 L CA -0.330 54.379 54.840 -0.217 0.000 0.836 18 L CB 1.946 43.862 42.059 -0.238 0.000 1.324 18 L HN 0.590 nan 8.230 nan 0.000 0.406 19 I N 4.432 124.864 120.570 -0.229 0.000 2.433 19 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 19 I C 0.019 176.006 176.117 -0.217 0.000 1.001 19 I CA -0.717 60.445 61.300 -0.230 0.000 1.119 19 I CB 1.128 39.046 38.000 -0.137 0.000 1.289 19 I HN 0.508 nan 8.210 nan 0.000 0.438 20 L N 4.183 125.223 121.223 -0.305 0.000 2.334 20 L HA 0.794 5.134 4.340 -0.000 0.000 0.272 20 L C 0.370 177.214 176.870 -0.044 0.000 1.020 20 L CA -0.378 54.310 54.840 -0.253 0.000 0.812 20 L CB 2.018 43.739 42.059 -0.564 0.000 1.264 20 L HN 0.855 nan 8.230 nan 0.000 0.439 21 S N 0.009 115.753 115.700 0.074 0.000 2.599 21 S HA 0.624 5.094 4.470 -0.000 0.000 0.287 21 S C -1.026 173.706 174.600 0.221 0.000 1.105 21 S CA -0.820 57.408 58.200 0.048 0.000 0.899 21 S CB 2.004 65.072 63.200 -0.220 0.000 1.100 21 S HN 0.690 nan 8.310 nan 0.000 0.482 22 c N 1.839 120.521 118.600 0.137 0.000 2.396 22 c HA 0.887 5.457 4.570 -0.000 0.000 0.321 22 c C 0.638 174.794 174.090 0.111 0.000 1.233 22 c CA 0.250 56.620 56.329 0.068 0.000 1.440 22 c CB 0.121 42.525 42.510 -0.178 0.000 2.110 22 c HN 1.210 nan 8.230 nan 0.000 0.473 23 G N 3.270 112.154 108.800 0.140 0.000 2.509 23 G HA2 0.775 4.735 3.960 -0.000 0.000 0.328 23 G HA3 0.775 4.735 3.960 -0.000 0.000 0.328 23 G C -0.680 174.161 174.900 -0.098 0.000 1.194 23 G CA 0.010 45.156 45.100 0.078 0.000 0.967 23 G HN 1.701 nan 8.290 nan 0.000 0.488 24 V N -2.813 116.953 119.914 -0.247 0.000 3.130 24 V HA 0.929 5.049 4.120 -0.000 0.000 0.310 24 V C -0.466 175.484 176.094 -0.239 0.000 1.158 24 V CA -0.843 61.289 62.300 -0.280 0.000 1.029 24 V CB 1.716 33.136 31.823 -0.671 0.000 1.057 24 V HN 0.775 nan 8.190 nan 0.000 0.436 25 S N 2.273 117.898 115.700 -0.125 0.000 2.547 25 S HA 0.646 5.116 4.470 -0.000 0.000 0.281 25 S C -0.126 174.493 174.600 0.032 0.000 1.118 25 S CA -0.338 57.822 58.200 -0.066 0.000 0.947 25 S CB 1.240 64.436 63.200 -0.005 0.000 1.053 25 S HN 1.094 nan 8.310 nan 0.000 0.482 26 N N 0.569 119.272 118.700 0.004 0.000 2.829 26 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 26 N C -0.620 175.014 175.510 0.205 0.000 1.090 26 N CA 1.620 54.719 53.050 0.082 0.000 0.781 26 N CB -1.660 36.883 38.487 0.093 0.000 1.124 26 N HN 0.708 nan 8.380 nan 0.000 0.559 27 F N -2.215 117.701 119.950 -0.057 0.000 2.741 27 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 27 F C -1.015 174.755 175.800 -0.050 0.000 1.149 27 F CA -1.292 56.681 58.000 -0.044 0.000 0.930 27 F CB 0.949 39.910 39.000 -0.065 0.000 1.312 27 F HN -0.347 nan 8.300 nan 0.000 0.450 28 R N 2.040 122.550 120.500 0.017 0.000 2.294 28 R HA 0.380 4.719 4.340 -0.000 0.000 0.319 28 R C 1.193 177.531 176.300 0.064 0.000 0.984 28 R CA -0.256 55.787 56.100 -0.095 0.000 0.861 28 R CB 1.339 31.639 30.300 -0.000 0.000 1.104 28 R HN 0.932 nan 8.270 nan 0.000 0.451 29 I N -0.553 119.946 120.570 -0.119 0.000 2.567 29 I HA -0.189 3.981 4.170 -0.000 0.000 0.257 29 I C 1.942 178.166 176.117 0.177 0.000 1.184 29 I CA 1.544 62.902 61.300 0.097 0.000 1.451 29 I CB -1.359 36.604 38.000 -0.061 0.000 1.089 29 I HN 0.662 nan 8.210 nan 0.000 0.441 30 S N 2.177 117.927 115.700 0.084 0.000 2.400 30 S HA -0.050 4.419 4.470 -0.000 0.000 0.232 30 S C 2.040 176.658 174.600 0.030 0.000 1.025 30 S CA 1.245 59.473 58.200 0.047 0.000 0.993 30 S CB -1.079 62.131 63.200 0.017 0.000 0.808 30 S HN 1.226 nan 8.310 nan 0.000 0.478 31 A N 0.596 123.416 122.820 0.000 0.000 2.238 31 A HA 0.311 4.631 4.320 -0.000 0.000 0.208 31 A C 0.145 177.520 177.584 -0.349 0.000 1.177 31 A CA -0.136 51.795 52.037 -0.177 0.000 0.804 31 A CB -0.388 18.468 19.000 -0.239 0.000 0.823 31 A HN 0.687 nan 8.150 nan 0.000 0.482 32 H N -1.224 117.863 119.070 0.028 0.000 2.524 32 H HA 0.421 4.977 4.556 -0.000 0.000 0.353 32 H C -0.121 175.198 175.328 -0.015 0.000 1.136 32 H CA -0.350 55.698 56.048 -0.001 0.000 1.193 32 H CB 1.172 30.933 29.762 -0.001 0.000 1.558 32 H HN 0.022 nan 8.280 nan 0.000 0.515 33 T N 4.547 119.144 114.554 0.071 0.000 2.916 33 T HA 0.141 4.491 4.350 -0.000 0.000 0.303 33 T C 0.169 174.848 174.700 -0.035 0.000 1.025 33 T CA -0.092 62.026 62.100 0.030 0.000 1.142 33 T CB 0.053 68.938 68.868 0.028 0.000 0.947 33 T HN 0.279 nan 8.240 nan 0.000 0.544 34 M N 3.754 123.317 119.600 -0.061 0.000 2.508 34 M HA 0.458 4.938 4.480 -0.000 0.000 0.327 34 M C 0.013 176.188 176.300 -0.208 0.000 1.160 34 M CA -0.654 54.538 55.300 -0.179 0.000 0.980 34 M CB 1.642 34.158 32.600 -0.140 0.000 1.693 34 M HN 0.510 nan 8.290 nan 0.000 0.452 35 N N 0.907 119.374 118.700 -0.388 0.000 2.284 35 N HA 0.496 5.236 4.740 -0.000 0.000 0.289 35 N C -1.884 173.405 175.510 -0.368 0.000 1.179 35 N CA -0.408 52.477 53.050 -0.276 0.000 0.774 35 N CB 2.374 40.625 38.487 -0.392 0.000 1.548 35 N HN 0.563 nan 8.380 nan 0.000 0.473 36 W N 0.827 122.094 121.300 -0.055 0.000 2.573 36 W HA 0.614 5.274 4.660 -0.000 0.000 0.326 36 W C -0.345 176.203 176.519 0.047 0.000 1.049 36 W CA -0.522 56.842 57.345 0.032 0.000 1.220 36 W CB 1.464 30.978 29.460 0.091 0.000 1.373 36 W HN -0.009 nan 8.180 nan 0.000 0.507 37 V N 3.678 123.843 119.914 0.419 0.000 2.925 37 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 37 V C -0.451 175.880 176.094 0.395 0.000 1.104 37 V CA -1.434 61.114 62.300 0.413 0.000 0.954 37 V CB 2.179 34.327 31.823 0.541 0.000 1.022 37 V HN 0.577 nan 8.190 nan 0.000 0.427 38 R N 2.397 123.017 120.500 0.199 0.000 2.744 38 R HA 0.768 5.108 4.340 -0.000 0.000 0.279 38 R C -0.947 175.431 176.300 0.129 0.000 0.977 38 R CA -0.980 55.089 56.100 -0.052 0.000 0.906 38 R CB 2.467 32.350 30.300 -0.695 0.000 1.197 38 R HN 0.660 nan 8.270 nan 0.000 0.463 39 R N 2.403 123.004 120.500 0.169 0.000 2.255 39 R HA 0.312 4.652 4.340 -0.000 0.000 0.326 39 R C -0.151 176.185 176.300 0.059 0.000 0.986 39 R CA -0.645 55.561 56.100 0.177 0.000 0.847 39 R CB 1.407 31.885 30.300 0.296 0.000 1.111 39 R HN 0.629 nan 8.270 nan 0.000 0.452 40 V N 2.301 122.246 119.914 0.051 0.000 2.863 40 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 40 V C -2.295 173.824 176.094 0.041 0.000 1.061 40 V CA -2.516 59.805 62.300 0.035 0.000 1.024 40 V CB 0.954 32.797 31.823 0.034 0.000 1.049 40 V HN 0.696 nan 8.190 nan 0.000 0.471 41 P HA 0.309 nan 4.420 nan 0.000 0.265 41 P C 0.949 178.268 177.300 0.031 0.000 1.187 41 P CA 1.751 64.871 63.100 0.034 0.000 0.766 41 P CB 0.617 32.336 31.700 0.032 0.000 0.820 42 G N 1.736 110.553 108.800 0.028 0.000 2.213 42 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.236 42 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.236 42 G C 0.864 175.779 174.900 0.025 0.000 0.991 42 G CA 0.219 45.334 45.100 0.025 0.000 0.629 42 G HN 1.084 nan 8.290 nan 0.000 0.517 43 G N -0.974 107.845 108.800 0.031 0.000 2.213 43 G HA2 0.240 4.200 3.960 -0.000 0.000 0.236 43 G HA3 0.240 4.200 3.960 -0.000 0.000 0.236 43 G C 1.410 176.330 174.900 0.033 0.000 0.991 43 G CA 1.001 46.119 45.100 0.030 0.000 0.629 43 G HN 2.125 nan 8.290 nan 0.000 0.517 44 G N -0.019 108.804 108.800 0.038 0.000 2.503 44 G HA2 0.569 4.529 3.960 -0.000 0.000 0.257 44 G HA3 0.569 4.529 3.960 -0.000 0.000 0.257 44 G C 0.206 175.149 174.900 0.071 0.000 1.214 44 G CA -0.394 44.733 45.100 0.045 0.000 0.839 44 G HN 0.615 nan 8.290 nan 0.000 0.559 45 L N 0.417 121.689 121.223 0.082 0.000 2.343 45 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 45 L C 0.223 177.188 176.870 0.159 0.000 1.056 45 L CA -0.460 54.464 54.840 0.139 0.000 0.804 45 L CB 1.748 43.895 42.059 0.145 0.000 1.203 45 L HN 0.573 nan 8.230 nan 0.000 0.440 46 E N 1.811 122.130 120.200 0.198 0.000 2.281 46 E HA 0.125 4.475 4.350 -0.000 0.000 0.266 46 E C -1.534 175.237 176.600 0.286 0.000 0.893 46 E CA -0.719 55.802 56.400 0.202 0.000 0.798 46 E CB 1.255 31.025 29.700 0.118 0.000 1.245 46 E HN 0.457 nan 8.360 nan 0.000 0.410 47 W N 5.919 127.318 121.300 0.164 0.000 2.322 47 W HA 0.145 4.805 4.660 -0.000 0.000 0.328 47 W C -0.333 176.307 176.519 0.201 0.000 1.395 47 W CA 0.136 57.608 57.345 0.211 0.000 1.267 47 W CB 0.817 30.393 29.460 0.193 0.000 1.259 47 W HN 0.406 nan 8.180 nan 0.000 0.560 48 V N 5.013 124.587 119.914 -0.566 0.000 2.743 48 V HA 0.471 4.591 4.120 -0.000 0.000 0.237 48 V C 0.806 176.352 176.094 -0.914 0.000 1.113 48 V CA 0.931 62.955 62.300 -0.459 0.000 1.141 48 V CB -0.630 31.226 31.823 0.054 0.000 0.873 48 V HN 0.713 nan 8.190 nan 0.000 0.486 49 A N -1.172 121.079 122.820 -0.947 0.000 2.610 49 A HA 0.795 5.115 4.320 -0.000 0.000 0.291 49 A C -0.952 176.536 177.584 -0.159 0.000 1.086 49 A CA -0.261 51.413 52.037 -0.605 0.000 0.677 49 A CB 1.929 20.874 19.000 -0.091 0.000 1.278 49 A HN 0.042 nan 8.150 nan 0.000 0.414 50 S N -0.794 114.923 115.700 0.029 0.000 2.540 50 S HA 0.785 5.255 4.470 -0.000 0.000 0.275 50 S C -1.196 173.430 174.600 0.044 0.000 1.123 50 S CA -0.121 58.206 58.200 0.212 0.000 0.907 50 S CB 1.453 64.939 63.200 0.477 0.000 1.081 50 S HN 1.966 nan 8.310 nan 0.000 0.476 51 I N 2.086 122.693 120.570 0.062 0.000 3.343 51 I HA 0.806 4.976 4.170 -0.000 0.000 0.315 51 I C -0.382 175.778 176.117 0.072 0.000 1.153 51 I CA -0.469 60.860 61.300 0.048 0.000 0.952 51 I CB 1.717 39.751 38.000 0.056 0.000 1.287 51 I HN 0.964 nan 8.210 nan 0.000 0.472 52 T N 0.257 114.841 114.554 0.051 0.000 2.909 52 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 52 T C 0.517 175.244 174.700 0.045 0.000 1.005 52 T CA 0.495 62.618 62.100 0.039 0.000 1.084 52 T CB 1.055 69.931 68.868 0.014 0.000 0.975 52 T HN 1.658 nan 8.240 nan 0.000 0.509 53 S N 1.044 116.770 115.700 0.043 0.000 3.270 53 S HA -0.245 4.225 4.470 -0.000 0.000 0.293 53 S C 0.894 175.528 174.600 0.057 0.000 1.278 53 S CA 0.840 59.067 58.200 0.045 0.000 1.038 53 S CB -2.369 60.853 63.200 0.038 0.000 1.218 53 S HN 1.549 nan 8.310 nan 0.000 0.659 54 S N -0.796 114.943 115.700 0.066 0.000 3.581 54 S HA -0.276 4.194 4.470 -0.000 0.000 0.354 54 S C 1.386 176.038 174.600 0.087 0.000 1.059 54 S CA 1.499 59.743 58.200 0.073 0.000 1.060 54 S CB -2.184 61.057 63.200 0.067 0.000 0.908 54 S HN 1.229 nan 8.310 nan 0.000 0.475 55 T N -2.812 111.802 114.554 0.101 0.000 2.929 55 T HA 0.006 4.355 4.350 -0.000 0.000 0.271 55 T C 0.243 175.076 174.700 0.220 0.000 1.085 55 T CA 1.258 63.434 62.100 0.127 0.000 1.125 55 T CB -0.074 68.856 68.868 0.102 0.000 0.874 55 T HN 0.657 nan 8.240 nan 0.000 0.494 56 Y N 0.653 120.980 120.300 0.045 0.000 2.521 56 Y HA 0.542 5.092 4.550 -0.000 0.000 0.332 56 Y C -1.357 174.567 175.900 0.040 0.000 1.121 56 Y CA -1.670 56.459 58.100 0.049 0.000 1.037 56 Y CB 1.538 40.026 38.460 0.047 0.000 1.330 56 Y HN -0.018 nan 8.280 nan 0.000 0.452 57 R N 3.584 123.734 120.500 -0.584 0.000 2.480 57 R HA 0.432 4.772 4.340 -0.000 0.000 0.306 57 R C -1.870 173.962 176.300 -0.780 0.000 0.958 57 R CA -1.000 54.808 56.100 -0.488 0.000 0.861 57 R CB 1.931 32.074 30.300 -0.262 0.000 1.171 57 R HN 0.540 nan 8.270 nan 0.000 0.445 58 D N 1.701 121.774 120.400 -0.544 0.000 2.619 58 D HA 0.386 5.026 4.640 -0.000 0.000 0.241 58 D C -1.395 174.720 176.300 -0.308 0.000 1.087 58 D CA -0.446 53.459 54.000 -0.158 0.000 0.851 58 D CB 1.260 42.308 40.800 0.414 0.000 1.474 58 D HN 0.322 nan 8.370 nan 0.000 0.478 59 Y N 0.275 120.691 120.300 0.194 0.000 2.477 59 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 59 Y C 0.527 176.459 175.900 0.053 0.000 0.981 59 Y CA -1.317 56.759 58.100 -0.039 0.000 1.033 59 Y CB 1.947 40.382 38.460 -0.041 0.000 1.245 59 Y HN 0.412 nan 8.280 nan 0.000 0.455 60 A N 1.437 124.254 122.820 -0.004 0.000 2.483 60 A HA 0.072 4.392 4.320 -0.000 0.000 0.238 60 A C 0.829 178.479 177.584 0.110 0.000 1.070 60 A CA -0.129 52.015 52.037 0.178 0.000 0.770 60 A CB 0.138 19.189 19.000 0.085 0.000 1.008 60 A HN 0.919 nan 8.150 nan 0.000 0.497 61 D N 1.728 122.206 120.400 0.131 0.000 2.149 61 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 61 D C 2.019 178.316 176.300 -0.007 0.000 1.001 61 D CA 2.272 56.313 54.000 0.069 0.000 0.849 61 D CB -0.313 40.532 40.800 0.075 0.000 0.939 61 D HN 0.686 nan 8.370 nan 0.000 0.449 62 A N 0.045 122.846 122.820 -0.032 0.000 2.216 62 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 62 A C 2.041 179.494 177.584 -0.219 0.000 1.160 62 A CA 1.366 53.349 52.037 -0.089 0.000 0.725 62 A CB -0.127 18.835 19.000 -0.062 0.000 0.784 62 A HN 0.267 nan 8.150 nan 0.000 0.472 63 V N -5.365 114.373 119.914 -0.293 0.000 3.548 63 V HA 0.290 4.410 4.120 -0.000 0.000 0.279 63 V C 0.420 176.283 176.094 -0.385 0.000 1.446 63 V CA -0.408 61.539 62.300 -0.589 0.000 1.023 63 V CB -0.318 30.814 31.823 -1.151 0.000 0.820 63 V HN 0.140 nan 8.190 nan 0.000 0.438 64 K N 1.927 122.207 120.400 -0.200 0.000 2.511 64 K HA 0.255 4.575 4.320 -0.000 0.000 0.280 64 K C 1.398 177.888 176.600 -0.183 0.000 1.008 64 K CA 1.434 57.616 56.287 -0.174 0.000 1.050 64 K CB 0.437 32.919 32.500 -0.030 0.000 0.889 64 K HN 0.953 nan 8.250 nan 0.000 0.484 65 G N 3.729 112.386 108.800 -0.239 0.000 2.205 65 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 65 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 65 G C 0.955 175.787 174.900 -0.113 0.000 0.980 65 G CA 0.519 45.528 45.100 -0.152 0.000 0.632 65 G HN 0.681 nan 8.290 nan 0.000 0.533 66 R N -1.513 118.926 120.500 -0.103 0.000 2.257 66 R HA 0.372 4.711 4.340 -0.000 0.000 0.195 66 R C 0.151 176.585 176.300 0.224 0.000 0.921 66 R CA 0.235 56.364 56.100 0.050 0.000 1.069 66 R CB 0.401 30.749 30.300 0.080 0.000 1.115 66 R HN 0.261 nan 8.270 nan 0.000 0.571 67 F N 0.704 120.496 119.950 -0.262 0.000 2.470 67 F HA 0.441 4.968 4.527 -0.000 0.000 0.329 67 F C 0.250 175.856 175.800 -0.323 0.000 1.072 67 F CA -0.969 56.893 58.000 -0.231 0.000 0.989 67 F CB 1.988 40.909 39.000 -0.132 0.000 1.193 67 F HN -0.318 nan 8.300 nan 0.000 0.481 68 T N 1.904 116.484 114.554 0.043 0.000 2.881 68 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 68 T C -1.275 173.573 174.700 0.247 0.000 1.000 68 T CA -0.546 61.636 62.100 0.136 0.000 0.978 68 T CB 2.065 70.953 68.868 0.033 0.000 0.997 68 T HN 0.427 nan 8.240 nan 0.000 0.443 69 V N 3.043 123.197 119.914 0.400 0.000 2.483 69 V HA 0.817 4.937 4.120 -0.000 0.000 0.295 69 V C -0.586 175.641 176.094 0.222 0.000 1.035 69 V CA 0.041 62.505 62.300 0.274 0.000 0.896 69 V CB 1.674 33.637 31.823 0.234 0.000 0.986 69 V HN 0.964 nan 8.190 nan 0.000 0.447 70 S N 5.957 121.808 115.700 0.253 0.000 2.599 70 S HA 0.749 5.219 4.470 -0.000 0.000 0.287 70 S C -0.971 173.803 174.600 0.291 0.000 1.105 70 S CA -0.900 57.438 58.200 0.229 0.000 0.899 70 S CB 1.904 65.221 63.200 0.194 0.000 1.100 70 S HN 0.967 nan 8.310 nan 0.000 0.482 71 R N 0.496 121.132 120.500 0.227 0.000 2.750 71 R HA 0.694 5.034 4.340 -0.000 0.000 0.281 71 R C -2.020 174.404 176.300 0.207 0.000 0.972 71 R CA -0.790 55.432 56.100 0.204 0.000 0.912 71 R CB 1.367 31.739 30.300 0.121 0.000 1.187 71 R HN 0.466 nan 8.270 nan 0.000 0.464 72 D N 1.701 122.227 120.400 0.211 0.000 2.438 72 D HA 0.153 4.793 4.640 -0.000 0.000 0.257 72 D C -0.396 175.954 176.300 0.083 0.000 1.148 72 D CA -0.462 53.656 54.000 0.197 0.000 0.902 72 D CB 1.153 42.169 40.800 0.360 0.000 1.062 72 D HN 0.519 nan 8.370 nan 0.000 0.518 73 D N 2.650 123.080 120.400 0.051 0.000 2.312 73 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 73 D C 1.983 178.269 176.300 -0.023 0.000 0.964 73 D CA 0.437 54.437 54.000 0.001 0.000 0.877 73 D CB 0.683 41.491 40.800 0.014 0.000 0.924 73 D HN 0.496 nan 8.370 nan 0.000 0.515 74 L N 0.458 121.683 121.223 0.003 0.000 2.131 74 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 74 L C 1.672 178.517 176.870 -0.041 0.000 1.087 74 L CA 0.999 55.835 54.840 -0.007 0.000 0.767 74 L CB -0.084 41.989 42.059 0.023 0.000 0.917 74 L HN -0.075 nan 8.230 nan 0.000 0.441 75 E N -0.514 119.659 120.200 -0.044 0.000 2.603 75 E HA 0.084 4.434 4.350 -0.000 0.000 0.211 75 E C -0.889 175.388 176.600 -0.537 0.000 0.995 75 E CA -0.039 56.266 56.400 -0.159 0.000 0.990 75 E CB 0.562 30.290 29.700 0.046 0.000 1.036 75 E HN 0.316 nan 8.360 nan 0.000 0.475 76 D N 0.218 120.377 120.400 -0.402 0.000 2.872 76 D HA -0.165 4.475 4.640 -0.000 0.000 0.248 76 D C -1.198 174.671 176.300 -0.720 0.000 1.104 76 D CA 0.718 54.417 54.000 -0.502 0.000 0.784 76 D CB -1.463 39.010 40.800 -0.545 0.000 1.036 76 D HN 0.179 nan 8.370 nan 0.000 0.426 77 F N -0.733 119.142 119.950 -0.124 0.000 2.588 77 F HA 0.697 5.224 4.527 -0.000 0.000 0.310 77 F C 0.198 175.875 175.800 -0.205 0.000 1.082 77 F CA -1.181 56.682 58.000 -0.228 0.000 0.929 77 F CB 1.736 40.534 39.000 -0.336 0.000 1.254 77 F HN -0.169 nan 8.300 nan 0.000 0.455 78 V N 2.133 122.016 119.914 -0.051 0.000 2.735 78 V HA 0.480 4.600 4.120 -0.000 0.000 0.310 78 V C -1.302 174.823 176.094 0.052 0.000 1.061 78 V CA -1.104 61.227 62.300 0.050 0.000 0.913 78 V CB 2.124 33.955 31.823 0.013 0.000 1.005 78 V HN 0.581 nan 8.190 nan 0.000 0.428 79 Y N 3.639 124.156 120.300 0.362 0.000 2.485 79 Y HA 0.762 5.312 4.550 -0.000 0.000 0.345 79 Y C -0.463 175.517 175.900 0.133 0.000 0.998 79 Y CA -0.906 57.334 58.100 0.234 0.000 1.059 79 Y CB 2.077 40.582 38.460 0.075 0.000 1.234 79 Y HN 0.484 nan 8.280 nan 0.000 0.461 80 L N 3.128 124.277 121.223 -0.122 0.000 2.372 80 L HA 0.472 4.812 4.340 -0.000 0.000 0.273 80 L C -0.946 175.671 176.870 -0.421 0.000 0.989 80 L CA -0.380 54.178 54.840 -0.469 0.000 0.841 80 L CB 1.368 42.632 42.059 -1.325 0.000 1.225 80 L HN 0.664 nan 8.230 nan 0.000 0.414 81 Q N 4.560 124.191 119.800 -0.282 0.000 2.260 81 Q HA 0.758 5.097 4.340 -0.000 0.000 0.238 81 Q C -1.071 174.629 176.000 -0.499 0.000 0.948 81 Q CA -0.405 55.216 55.803 -0.304 0.000 0.895 81 Q CB 2.012 30.648 28.738 -0.170 0.000 1.218 81 Q HN 0.644 nan 8.270 nan 0.000 0.470 82 M N 0.702 120.343 119.600 0.069 0.000 2.449 82 M HA 0.332 4.811 4.480 -0.000 0.000 0.291 82 M C -1.550 174.797 176.300 0.078 0.000 1.148 82 M CA -0.377 54.979 55.300 0.093 0.000 0.925 82 M CB 2.576 35.203 32.600 0.046 0.000 1.767 82 M HN 0.476 nan 8.290 nan 0.000 0.503 83 R N 0.597 121.152 120.500 0.092 0.000 2.828 83 R HA 0.615 4.955 4.340 -0.000 0.000 0.264 83 R C 0.703 177.045 176.300 0.071 0.000 1.022 83 R CA -0.946 55.194 56.100 0.068 0.000 1.021 83 R CB 1.185 31.518 30.300 0.055 0.000 1.163 83 R HN 0.466 nan 8.270 nan 0.000 0.494 84 V N 1.906 121.853 119.914 0.055 0.000 2.469 84 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 84 V C 1.989 178.121 176.094 0.063 0.000 1.064 84 V CA 2.178 64.509 62.300 0.052 0.000 1.066 84 V CB -0.601 31.246 31.823 0.040 0.000 0.667 84 V HN 0.835 nan 8.190 nan 0.000 0.461 85 E N -0.689 119.548 120.200 0.062 0.000 2.511 85 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 85 E C 0.877 177.535 176.600 0.096 0.000 1.066 85 E CA 0.785 57.224 56.400 0.064 0.000 0.871 85 E CB -0.309 29.418 29.700 0.044 0.000 0.863 85 E HN 0.558 nan 8.360 nan 0.000 0.520 86 D N 1.500 121.983 120.400 0.139 0.000 2.355 86 D HA -0.005 4.635 4.640 -0.000 0.000 0.218 86 D C -0.028 176.436 176.300 0.274 0.000 1.004 86 D CA 0.409 54.559 54.000 0.249 0.000 0.880 86 D CB 0.033 41.014 40.800 0.303 0.000 0.911 86 D HN 0.043 nan 8.370 nan 0.000 0.528 87 T N 1.452 116.106 114.554 0.167 0.000 2.829 87 T HA 0.416 4.766 4.350 -0.000 0.000 0.293 87 T C 0.246 175.031 174.700 0.142 0.000 0.970 87 T CA 0.145 62.333 62.100 0.146 0.000 1.168 87 T CB 0.730 69.648 68.868 0.084 0.000 0.911 87 T HN 0.177 nan 8.240 nan 0.000 0.535 88 A N 3.074 126.003 122.820 0.181 0.000 2.452 88 A HA 0.572 4.891 4.320 -0.000 0.000 0.294 88 A C -0.968 176.674 177.584 0.097 0.000 1.010 88 A CA -0.804 51.272 52.037 0.064 0.000 0.613 88 A CB 0.698 19.618 19.000 -0.134 0.000 1.363 88 A HN 0.583 nan 8.150 nan 0.000 0.463 89 I N 0.952 121.500 120.570 -0.036 0.000 2.342 89 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 89 I C -0.820 175.120 176.117 -0.294 0.000 1.010 89 I CA -0.408 60.819 61.300 -0.122 0.000 1.308 89 I CB 0.049 37.915 38.000 -0.223 0.000 1.400 89 I HN 0.521 nan 8.210 nan 0.000 0.488 90 Y N 4.942 125.099 120.300 -0.239 0.000 2.360 90 Y HA 0.652 5.202 4.550 -0.000 0.000 0.337 90 Y C -0.307 175.540 175.900 -0.089 0.000 1.039 90 Y CA -0.772 57.300 58.100 -0.047 0.000 1.109 90 Y CB 1.274 39.794 38.460 0.100 0.000 1.201 90 Y HN 0.557 nan 8.280 nan 0.000 0.458 91 Y N 1.291 121.876 120.300 0.475 0.000 2.409 91 Y HA 0.513 5.063 4.550 -0.000 0.000 0.343 91 Y C 0.009 175.974 175.900 0.108 0.000 0.973 91 Y CA -1.655 56.650 58.100 0.341 0.000 1.064 91 Y CB 1.075 39.795 38.460 0.434 0.000 1.207 91 Y HN 0.672 nan 8.280 nan 0.000 0.452 92 c N 0.822 119.333 118.600 -0.148 0.000 2.463 92 c HA 0.961 5.531 4.570 -0.000 0.000 0.380 92 c C 0.245 174.066 174.090 -0.448 0.000 1.264 92 c CA -0.712 55.207 56.329 -0.683 0.000 2.161 92 c CB -0.348 41.518 42.510 -1.074 0.000 2.515 92 c HN 0.985 nan 8.230 nan 0.000 0.565 93 A N 3.493 125.924 122.820 -0.649 0.000 2.398 93 A HA 0.755 5.075 4.320 -0.000 0.000 0.301 93 A C -0.390 176.709 177.584 -0.810 0.000 1.041 93 A CA -0.614 50.888 52.037 -0.893 0.000 0.711 93 A CB 0.893 19.000 19.000 -1.487 0.000 1.240 93 A HN 1.004 nan 8.150 nan 0.000 0.420 94 R N 2.004 122.116 120.500 -0.646 0.000 2.265 94 R HA 0.320 4.660 4.340 -0.000 0.000 0.314 94 R C -0.189 175.814 176.300 -0.493 0.000 1.053 94 R CA -0.368 55.429 56.100 -0.504 0.000 0.931 94 R CB 0.654 30.634 30.300 -0.534 0.000 1.024 94 R HN 0.738 nan 8.270 nan 0.000 0.457 95 K N 2.788 122.959 120.400 -0.382 0.000 2.298 95 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 95 K C -0.012 176.618 176.600 0.050 0.000 1.032 95 K CA -0.197 56.015 56.287 -0.126 0.000 0.958 95 K CB 0.937 33.407 32.500 -0.050 0.000 0.978 95 K HN 0.808 nan 8.250 nan 0.000 0.472 96 G N 1.327 110.181 108.800 0.089 0.000 2.630 96 G HA2 0.060 4.020 3.960 -0.000 0.000 0.236 96 G HA3 0.060 4.020 3.960 -0.000 0.000 0.236 96 G C -0.837 174.139 174.900 0.127 0.000 1.248 96 G CA -0.330 44.839 45.100 0.116 0.000 0.844 96 G HN 0.462 nan 8.290 nan 0.000 0.588 97 S N 0.351 116.105 115.700 0.089 0.000 2.672 97 S HA 0.453 4.922 4.470 -0.000 0.000 0.291 97 S C -1.503 173.067 174.600 -0.050 0.000 1.145 97 S CA -0.731 57.425 58.200 -0.074 0.000 1.013 97 S CB 1.404 64.381 63.200 -0.372 0.000 1.017 97 S HN 0.535 nan 8.310 nan 0.000 0.487 98 D N 1.688 122.066 120.400 -0.037 0.000 2.342 98 D HA 0.398 5.038 4.640 -0.000 0.000 0.243 98 D C 0.498 176.780 176.300 -0.031 0.000 1.019 98 D CA -0.664 53.322 54.000 -0.023 0.000 0.864 98 D CB 0.993 41.787 40.800 -0.010 0.000 1.315 98 D HN 0.277 nan 8.370 nan 0.000 0.468 99 R N 1.422 121.907 120.500 -0.024 0.000 2.389 99 R HA 0.041 4.380 4.340 -0.000 0.000 0.210 99 R C -0.175 176.115 176.300 -0.017 0.000 1.157 99 R CA 0.192 56.279 56.100 -0.022 0.000 1.169 99 R CB -0.412 29.878 30.300 -0.016 0.000 1.004 99 R HN 0.270 nan 8.270 nan 0.000 0.482 100 F N 1.855 121.827 119.950 0.035 0.000 2.423 100 F HA 0.053 4.580 4.527 -0.000 0.000 0.356 100 F C 1.295 177.143 175.800 0.079 0.000 1.170 100 F CA -1.648 56.319 58.000 -0.056 0.000 1.163 100 F CB 0.400 39.284 39.000 -0.194 0.000 1.318 100 F HN 0.083 nan 8.300 nan 0.000 0.569 101 D N 0.826 121.308 120.400 0.136 0.000 2.354 101 D HA 0.209 4.849 4.640 -0.000 0.000 0.209 101 D C 0.291 176.643 176.300 0.087 0.000 1.015 101 D CA 0.282 54.350 54.000 0.114 0.000 0.867 101 D CB 0.344 41.162 40.800 0.030 0.000 0.933 101 D HN 0.264 nan 8.370 nan 0.000 0.520 102 A N -0.440 122.363 122.820 -0.027 0.000 2.455 102 A HA 0.597 4.916 4.320 -0.000 0.000 0.300 102 A C -1.950 175.606 177.584 -0.048 0.000 1.040 102 A CA -0.900 51.140 52.037 0.005 0.000 0.697 102 A CB 1.204 20.070 19.000 -0.223 0.000 1.265 102 A HN 0.101 nan 8.150 nan 0.000 0.407 103 W N 1.040 122.305 121.300 -0.058 0.000 2.936 103 W HA 0.613 5.273 4.660 -0.000 0.000 0.338 103 W C 0.614 177.147 176.519 0.023 0.000 1.121 103 W CA -0.299 57.032 57.345 -0.024 0.000 1.209 103 W CB 1.837 31.271 29.460 -0.043 0.000 1.420 103 W HN 1.061 nan 8.180 nan 0.000 0.516 104 G N 2.016 110.978 108.800 0.271 0.000 2.599 104 G HA2 0.351 4.311 3.960 -0.000 0.000 0.264 104 G HA3 0.351 4.311 3.960 -0.000 0.000 0.264 104 G C -1.590 173.518 174.900 0.346 0.000 1.200 104 G CA -0.920 44.323 45.100 0.238 0.000 0.896 104 G HN 0.323 nan 8.290 nan 0.000 0.536 105 P HA 0.142 nan 4.420 nan 0.000 0.233 105 P C 0.810 178.305 177.300 0.326 0.000 1.167 105 P CA 1.150 64.410 63.100 0.267 0.000 0.770 105 P CB 0.155 31.951 31.700 0.159 0.000 0.837 106 G N -1.253 107.709 108.800 0.270 0.000 2.712 106 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.686 106 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.686 106 G C -1.074 173.831 174.900 0.007 0.000 1.181 106 G CA -0.477 44.608 45.100 -0.025 0.000 0.762 106 G HN 0.308 nan 8.290 nan 0.000 0.641 107 T N -0.045 114.511 114.554 0.005 0.000 2.861 107 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 107 T C 0.143 174.866 174.700 0.038 0.000 1.003 107 T CA -0.159 61.964 62.100 0.040 0.000 0.977 107 T CB 1.474 70.383 68.868 0.069 0.000 0.996 107 T HN 1.299 nan 8.240 nan 0.000 0.448 108 V N 5.509 125.439 119.914 0.026 0.000 2.432 108 V HA 0.431 4.551 4.120 -0.000 0.000 0.271 108 V C 0.025 176.141 176.094 0.037 0.000 1.046 108 V CA -0.439 61.885 62.300 0.040 0.000 0.945 108 V CB 1.128 32.965 31.823 0.024 0.000 0.992 108 V HN 0.710 nan 8.190 nan 0.000 0.471 109 V N 4.402 124.369 119.914 0.089 0.000 2.448 109 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 109 V C 0.128 176.260 176.094 0.063 0.000 1.025 109 V CA -0.302 62.013 62.300 0.026 0.000 0.859 109 V CB 2.067 33.849 31.823 -0.068 0.000 0.988 109 V HN 0.968 nan 8.190 nan 0.000 0.431 110 T N 3.875 118.438 114.554 0.015 0.000 2.881 110 T HA 0.669 5.018 4.350 -0.000 0.000 0.290 110 T C -1.156 173.546 174.700 0.005 0.000 1.000 110 T CA -0.448 61.666 62.100 0.023 0.000 0.978 110 T CB 1.571 70.449 68.868 0.017 0.000 0.997 110 T HN 0.344 nan 8.240 nan 0.000 0.443 111 V N 5.233 125.160 119.914 0.022 0.000 2.334 111 V HA 0.530 4.650 4.120 -0.000 0.000 0.281 111 V C 0.703 176.803 176.094 0.011 0.000 1.016 111 V CA -0.895 61.413 62.300 0.014 0.000 0.832 111 V CB 1.014 32.859 31.823 0.036 0.000 0.999 111 V HN 1.085 nan 8.190 nan 0.000 0.439 112 S N 6.618 122.313 115.700 -0.008 0.000 2.548 112 S HA 0.341 4.810 4.470 -0.000 0.000 0.277 112 S C -0.980 173.623 174.600 0.006 0.000 1.315 112 S CA -0.915 57.280 58.200 -0.009 0.000 1.050 112 S CB 1.337 64.517 63.200 -0.034 0.000 0.918 112 S HN 0.580 nan 8.310 nan 0.000 0.497 113 P HA -0.004 nan 4.420 nan 0.000 0.218 113 P C 0.411 177.732 177.300 0.035 0.000 1.149 113 P CA 1.011 64.126 63.100 0.026 0.000 0.817 113 P CB -0.259 31.455 31.700 0.024 0.000 0.785 114 A N 0.858 123.698 122.820 0.033 0.000 2.457 114 A HA 0.279 4.599 4.320 -0.000 0.000 0.298 114 A C 1.526 179.161 177.584 0.086 0.000 1.288 114 A CA 0.020 52.091 52.037 0.056 0.000 0.956 114 A CB -0.361 18.670 19.000 0.053 0.000 1.135 114 A HN 0.243 nan 8.150 nan 0.000 0.535 115 S N 1.714 117.482 115.700 0.113 0.000 2.515 115 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 115 S C 0.794 175.561 174.600 0.279 0.000 0.987 115 S CA 1.090 59.395 58.200 0.176 0.000 0.936 115 S CB -0.086 63.192 63.200 0.130 0.000 0.766 115 S HN 0.634 nan 8.310 nan 0.000 0.528 116 T N 1.001 115.694 114.554 0.232 0.000 2.903 116 T HA 0.601 4.951 4.350 -0.000 0.000 0.299 116 T C -1.773 173.076 174.700 0.248 0.000 1.093 116 T CA -0.788 61.470 62.100 0.264 0.000 1.002 116 T CB 1.875 70.843 68.868 0.168 0.000 1.127 116 T HN 0.225 nan 8.240 nan 0.000 0.488 117 K N 1.730 122.309 120.400 0.299 0.000 2.589 117 K HA 0.501 4.821 4.320 -0.000 0.000 0.253 117 K C -0.171 176.507 176.600 0.131 0.000 0.974 117 K CA -0.600 55.807 56.287 0.200 0.000 0.835 117 K CB 1.269 33.877 32.500 0.180 0.000 1.272 117 K HN 0.818 nan 8.250 nan 0.000 0.444 118 G N 3.851 112.699 108.800 0.079 0.000 2.527 118 G HA2 0.314 4.274 3.960 -0.000 0.000 0.248 118 G HA3 0.314 4.274 3.960 -0.000 0.000 0.248 118 G C -2.377 172.479 174.900 -0.074 0.000 1.231 118 G CA -0.832 44.253 45.100 -0.026 0.000 0.838 118 G HN 0.364 nan 8.290 nan 0.000 0.570 119 P HA 0.212 nan 4.420 nan 0.000 0.278 119 P C -0.345 176.880 177.300 -0.125 0.000 1.238 119 P CA -0.304 62.735 63.100 -0.101 0.000 0.794 119 P CB 1.401 32.956 31.700 -0.241 0.000 0.955 120 S N 0.797 116.415 115.700 -0.137 0.000 2.525 120 S HA 0.383 4.853 4.470 -0.000 0.000 0.278 120 S C -0.088 174.193 174.600 -0.532 0.000 1.234 120 S CA -0.523 57.469 58.200 -0.346 0.000 1.058 120 S CB 0.569 63.571 63.200 -0.329 0.000 0.983 120 S HN 0.214 nan 8.310 nan 0.000 0.495 121 V N 4.775 124.292 119.914 -0.663 0.000 2.407 121 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 121 V C -1.168 174.605 176.094 -0.535 0.000 1.018 121 V CA -0.593 61.422 62.300 -0.475 0.000 0.842 121 V CB 0.565 32.233 31.823 -0.258 0.000 0.996 121 V HN 0.725 nan 8.190 nan 0.000 0.426 122 F N 5.765 125.730 119.950 0.025 0.000 2.522 122 F HA 0.694 5.220 4.527 -0.000 0.000 0.324 122 F C -2.200 173.630 175.800 0.050 0.000 1.077 122 F CA -2.978 55.042 58.000 0.034 0.000 0.944 122 F CB 1.878 40.899 39.000 0.035 0.000 1.175 122 F HN 0.260 nan 8.300 nan 0.000 0.468 123 P HA 0.244 nan 4.420 nan 0.000 0.280 123 P C -0.975 176.430 177.300 0.175 0.000 1.244 123 P CA -0.154 63.060 63.100 0.189 0.000 0.784 123 P CB 1.025 32.819 31.700 0.156 0.000 0.913 124 L N 2.482 123.808 121.223 0.172 0.000 2.287 124 L HA 0.475 4.815 4.340 -0.000 0.000 0.280 124 L C 0.884 177.817 176.870 0.104 0.000 1.055 124 L CA -0.761 54.156 54.840 0.127 0.000 0.863 124 L CB 0.601 42.739 42.059 0.131 0.000 1.245 124 L HN 0.349 nan 8.230 nan 0.000 0.432 125 A N 5.354 128.222 122.820 0.080 0.000 2.401 125 A HA 0.487 4.807 4.320 -0.000 0.000 0.259 125 A C -1.076 176.529 177.584 0.035 0.000 1.103 125 A CA -1.072 51.004 52.037 0.064 0.000 0.789 125 A CB 0.174 19.210 19.000 0.060 0.000 1.035 125 A HN 0.597 nan 8.150 nan 0.000 0.491 126 P HA -0.107 nan 4.420 nan 0.000 0.215 126 P C 0.595 177.898 177.300 0.004 0.000 1.157 126 P CA 1.229 64.326 63.100 -0.005 0.000 0.863 126 P CB -0.211 31.476 31.700 -0.022 0.000 0.787 127 S N -0.324 115.385 115.700 0.015 0.000 3.610 127 S HA -0.029 4.441 4.470 -0.000 0.000 0.853 127 S C 0.115 174.720 174.600 0.008 0.000 1.303 127 S CA 1.047 59.256 58.200 0.014 0.000 0.756 127 S CB -0.959 62.248 63.200 0.012 0.000 0.420 127 S HN 0.994 nan 8.310 nan 0.000 0.328 128 S N 2.446 118.153 115.700 0.012 0.000 2.528 128 S HA 0.489 4.959 4.470 -0.000 0.000 0.282 128 S C -1.399 173.209 174.600 0.013 0.000 0.969 128 S CA -0.288 57.918 58.200 0.010 0.000 1.127 128 S CB -0.303 62.901 63.200 0.007 0.000 1.390 128 S HN 1.873 nan 8.310 nan 0.000 0.451 129 K N -0.027 120.380 120.400 0.012 0.000 2.848 129 K HA 0.371 4.691 4.320 -0.000 0.000 1.000 129 K C -0.771 175.833 176.600 0.007 0.000 1.338 129 K CA 0.568 56.861 56.287 0.010 0.000 1.112 129 K CB -1.575 30.931 32.500 0.011 0.000 3.367 129 K HN 2.419 nan 8.250 nan 0.000 0.114 134 S N 0.554 116.257 115.700 0.005 0.000 3.459 134 S HA -0.276 4.194 4.470 -0.000 0.000 0.513 134 S C 1.830 176.432 174.600 0.004 0.000 1.143 134 S CA 2.032 60.236 58.200 0.006 0.000 3.303 134 S CB -2.134 61.070 63.200 0.007 0.000 2.115 134 S HN 2.059 nan 8.310 nan 0.000 0.487 135 G N 0.522 109.322 108.800 0.000 0.000 2.486 135 G HA2 0.538 4.498 3.960 -0.000 0.000 0.272 135 G HA3 0.538 4.498 3.960 -0.000 0.000 0.272 135 G C 0.918 175.816 174.900 -0.003 0.000 1.426 135 G CA 0.063 45.162 45.100 -0.001 0.000 1.058 135 G HN 1.505 nan 8.290 nan 0.000 0.531 136 G N -2.663 106.134 108.800 -0.006 0.000 2.501 136 G HA2 0.343 4.303 3.960 -0.000 0.000 0.211 136 G HA3 0.343 4.303 3.960 -0.000 0.000 0.211 136 G C 0.166 175.059 174.900 -0.012 0.000 1.409 136 G CA 0.571 45.667 45.100 -0.007 0.000 0.531 136 G HN 0.767 nan 8.290 nan 0.000 1.086 137 T N 1.028 115.572 114.554 -0.017 0.000 2.841 137 T HA 0.715 5.065 4.350 -0.000 0.000 0.283 137 T C -0.625 174.054 174.700 -0.036 0.000 1.000 137 T CA 0.131 62.213 62.100 -0.029 0.000 0.977 137 T CB 1.778 70.629 68.868 -0.028 0.000 0.979 137 T HN 0.527 nan 8.240 nan 0.000 0.446 138 A N 2.079 124.865 122.820 -0.057 0.000 2.356 138 A HA 0.945 5.265 4.320 -0.000 0.000 0.323 138 A C -0.481 177.042 177.584 -0.102 0.000 1.119 138 A CA -0.812 51.185 52.037 -0.067 0.000 0.790 138 A CB 1.189 20.149 19.000 -0.065 0.000 1.273 138 A HN 0.997 nan 8.150 nan 0.000 0.452 139 A N 0.684 123.454 122.820 -0.084 0.000 2.337 139 A HA 0.796 5.116 4.320 -0.000 0.000 0.329 139 A C -0.583 176.938 177.584 -0.106 0.000 1.146 139 A CA -0.391 51.588 52.037 -0.097 0.000 0.800 139 A CB 0.441 19.418 19.000 -0.038 0.000 1.220 139 A HN 1.940 nan 8.150 nan 0.000 0.472 140 L N -0.514 120.613 121.223 -0.160 0.000 2.502 140 L HA 1.096 5.436 4.340 -0.000 0.000 0.253 140 L C 0.049 176.880 176.870 -0.064 0.000 1.070 140 L CA -0.022 54.755 54.840 -0.105 0.000 0.871 140 L CB 1.290 43.253 42.059 -0.160 0.000 1.487 140 L HN 1.434 nan 8.230 nan 0.000 0.408 141 G N -1.620 107.260 108.800 0.133 0.000 2.341 141 G HA2 0.520 4.480 3.960 -0.000 0.000 0.299 141 G HA3 0.520 4.480 3.960 -0.000 0.000 0.299 141 G C -2.088 173.079 174.900 0.445 0.000 1.274 141 G CA -0.219 45.102 45.100 0.369 0.000 0.853 141 G HN 0.815 nan 8.290 nan 0.000 0.493 142 c N -0.310 118.538 118.600 0.414 0.000 2.535 142 c HA 0.687 5.257 4.570 -0.000 0.000 0.319 142 c C -0.440 173.767 174.090 0.194 0.000 1.171 142 c CA -0.565 55.898 56.329 0.224 0.000 1.394 142 c CB 0.586 43.123 42.510 0.045 0.000 1.990 142 c HN 0.809 nan 8.230 nan 0.000 0.466 143 L N 4.917 126.248 121.223 0.179 0.000 2.264 143 L HA 0.684 5.024 4.340 -0.000 0.000 0.289 143 L C -0.550 176.397 176.870 0.128 0.000 1.044 143 L CA 0.271 55.224 54.840 0.188 0.000 0.807 143 L CB 1.073 43.282 42.059 0.249 0.000 1.192 143 L HN 0.505 nan 8.230 nan 0.000 0.425 144 V N 5.771 125.758 119.914 0.121 0.000 2.275 144 V HA 0.425 4.544 4.120 -0.000 0.000 0.272 144 V C -0.045 176.167 176.094 0.196 0.000 1.028 144 V CA -0.652 61.688 62.300 0.066 0.000 0.810 144 V CB 0.791 32.615 31.823 0.002 0.000 1.043 144 V HN 0.769 nan 8.190 nan 0.000 0.453 145 K N 3.193 123.684 120.400 0.150 0.000 2.221 145 K HA 0.531 4.850 4.320 -0.000 0.000 0.258 145 K C -0.841 175.873 176.600 0.190 0.000 0.944 145 K CA -0.373 56.038 56.287 0.206 0.000 0.823 145 K CB 1.025 33.682 32.500 0.262 0.000 1.113 145 K HN 0.572 nan 8.250 nan 0.000 0.431 146 D N 2.613 123.104 120.400 0.152 0.000 3.515 146 D HA -0.210 4.430 4.640 -0.000 0.000 0.247 146 D C -1.439 174.946 176.300 0.142 0.000 1.084 146 D CA 1.272 55.322 54.000 0.084 0.000 1.030 146 D CB -1.302 39.543 40.800 0.076 0.000 0.946 146 D HN 0.522 nan 8.370 nan 0.000 0.420 147 Y N -1.049 119.288 120.300 0.061 0.000 2.581 147 Y HA 0.827 5.376 4.550 -0.000 0.000 0.345 147 Y C -1.276 174.780 175.900 0.260 0.000 1.036 147 Y CA -1.780 56.320 58.100 -0.001 0.000 1.042 147 Y CB 1.664 39.952 38.460 -0.287 0.000 1.289 147 Y HN 0.036 nan 8.280 nan 0.000 0.471 148 F N 3.565 123.644 119.950 0.214 0.000 2.635 148 F HA 0.688 5.215 4.527 -0.000 0.000 0.314 148 F C -3.017 172.996 175.800 0.354 0.000 1.119 148 F CA -1.953 56.216 58.000 0.282 0.000 1.000 148 F CB 2.391 41.496 39.000 0.175 0.000 1.278 148 F HN 0.448 nan 8.300 nan 0.000 0.446 149 P HA 0.266 nan 4.420 nan 0.000 0.321 149 P C -1.021 176.163 177.300 -0.193 0.000 1.304 149 P CA -0.278 62.304 63.100 -0.863 0.000 0.759 149 P CB 1.012 32.096 31.700 -1.027 0.000 1.385 150 E N 0.036 119.962 120.200 -0.457 0.000 2.392 150 E HA 0.224 4.574 4.350 -0.000 0.000 0.259 150 E C -1.768 174.746 176.600 -0.144 0.000 1.108 150 E CA -0.987 55.257 56.400 -0.259 0.000 0.916 150 E CB -0.223 29.184 29.700 -0.487 0.000 0.989 150 E HN 0.435 nan 8.360 nan 0.000 0.432 151 P HA 0.329 nan 4.420 nan 0.000 0.290 151 P C -1.141 176.171 177.300 0.019 0.000 1.302 151 P CA -0.656 62.440 63.100 -0.006 0.000 0.893 151 P CB 1.201 32.871 31.700 -0.050 0.000 1.272 152 V N 0.017 119.894 119.914 -0.061 0.000 2.513 152 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 152 V C 0.239 176.266 176.094 -0.111 0.000 1.035 152 V CA -0.172 62.016 62.300 -0.187 0.000 0.889 152 V CB 1.738 33.203 31.823 -0.598 0.000 0.988 152 V HN 0.596 nan 8.190 nan 0.000 0.440 153 T N 4.645 119.137 114.554 -0.103 0.000 2.799 153 T HA 0.645 4.995 4.350 -0.000 0.000 0.286 153 T C -0.281 174.360 174.700 -0.098 0.000 0.973 153 T CA -0.131 61.920 62.100 -0.080 0.000 1.035 153 T CB 1.195 70.019 68.868 -0.072 0.000 0.932 153 T HN 0.420 nan 8.240 nan 0.000 0.469 163 S N -0.181 115.536 115.700 0.028 0.000 3.641 163 S HA -0.149 4.321 4.470 -0.000 0.000 0.346 163 S C 1.295 175.906 174.600 0.018 0.000 1.074 163 S CA 1.669 59.872 58.200 0.005 0.000 1.026 163 S CB -1.445 61.752 63.200 -0.004 0.000 0.908 163 S HN 1.159 nan 8.310 nan 0.000 0.479 164 G N -0.544 108.282 108.800 0.043 0.000 2.176 164 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.253 164 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.253 164 G C 0.851 175.782 174.900 0.052 0.000 0.979 164 G CA 0.889 46.017 45.100 0.047 0.000 0.641 164 G HN 1.694 nan 8.290 nan 0.000 0.530 165 A N -0.949 121.907 122.820 0.059 0.000 2.014 165 A HA 0.567 4.887 4.320 -0.000 0.000 0.218 165 A C 1.194 178.816 177.584 0.062 0.000 1.163 165 A CA 1.684 53.751 52.037 0.049 0.000 0.652 165 A CB 0.077 19.099 19.000 0.036 0.000 0.808 165 A HN 1.359 nan 8.150 nan 0.000 0.449 166 L N 0.707 121.994 121.223 0.107 0.000 2.294 166 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 166 L C 0.750 177.672 176.870 0.088 0.000 1.015 166 L CA 0.831 55.732 54.840 0.102 0.000 0.831 166 L CB 1.546 43.702 42.059 0.162 0.000 1.217 166 L HN 0.245 nan 8.230 nan 0.000 0.420 167 T N -1.171 113.398 114.554 0.024 0.000 2.966 167 T HA 0.197 4.547 4.350 -0.000 0.000 0.254 167 T C 0.796 175.453 174.700 -0.071 0.000 0.961 167 T CA 0.064 62.162 62.100 -0.004 0.000 0.915 167 T CB -0.089 68.781 68.868 0.004 0.000 1.186 167 T HN 0.415 nan 8.240 nan 0.000 0.505 168 S N 1.576 117.235 115.700 -0.069 0.000 2.515 168 S HA 0.516 4.985 4.470 -0.000 0.000 0.285 168 S C 1.010 175.514 174.600 -0.159 0.000 1.265 168 S CA 0.807 58.949 58.200 -0.096 0.000 1.079 168 S CB -0.590 62.574 63.200 -0.061 0.000 0.877 168 S HN 1.192 nan 8.310 nan 0.000 0.493 172 H N 1.968 120.950 119.070 -0.146 0.000 2.658 172 H HA 0.596 5.152 4.556 -0.000 0.000 0.337 172 H C -0.661 174.507 175.328 -0.266 0.000 1.009 172 H CA -0.404 55.482 56.048 -0.270 0.000 1.231 172 H CB 2.366 31.867 29.762 -0.434 0.000 1.508 172 H HN 0.567 nan 8.280 nan 0.000 0.517 173 T N 4.984 119.471 114.554 -0.112 0.000 2.772 173 T HA 0.295 4.645 4.350 -0.000 0.000 0.288 173 T C 0.240 174.884 174.700 -0.094 0.000 0.994 173 T CA -0.519 61.572 62.100 -0.015 0.000 0.951 173 T CB 0.053 68.963 68.868 0.069 0.000 0.933 173 T HN 0.185 nan 8.240 nan 0.000 0.447 174 F N 3.593 123.616 119.950 0.121 0.000 2.406 174 F HA 0.374 4.901 4.527 -0.000 0.000 0.327 174 F C -1.550 174.304 175.800 0.089 0.000 1.153 174 F CA -2.148 55.907 58.000 0.092 0.000 1.218 174 F CB -0.029 39.022 39.000 0.085 0.000 1.215 174 F HN 0.337 nan 8.300 nan 0.000 0.570 175 P HA 0.140 nan 4.420 nan 0.000 0.268 175 P C -0.966 176.458 177.300 0.206 0.000 1.205 175 P CA -0.290 62.918 63.100 0.180 0.000 0.771 175 P CB 0.423 32.208 31.700 0.141 0.000 0.858 176 A N 2.748 125.682 122.820 0.189 0.000 2.445 176 A HA 0.310 4.629 4.320 -0.000 0.000 0.242 176 A C -0.036 177.673 177.584 0.209 0.000 1.075 176 A CA -0.028 52.145 52.037 0.227 0.000 0.777 176 A CB -0.008 19.131 19.000 0.232 0.000 1.013 176 A HN 0.392 nan 8.150 nan 0.000 0.493 177 V N 2.726 122.754 119.914 0.190 0.000 2.581 177 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 177 V C -0.289 175.863 176.094 0.097 0.000 1.041 177 V CA -0.606 61.770 62.300 0.126 0.000 0.907 177 V CB 1.582 33.444 31.823 0.064 0.000 0.994 177 V HN 0.819 nan 8.190 nan 0.000 0.442 178 L N 5.233 126.464 121.223 0.014 0.000 2.260 178 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 178 L C 0.219 176.982 176.870 -0.179 0.000 1.057 178 L CA 0.509 55.212 54.840 -0.229 0.000 0.811 178 L CB 0.787 42.707 42.059 -0.231 0.000 1.184 178 L HN 0.710 nan 8.230 nan 0.000 0.429 179 Q N 2.343 122.016 119.800 -0.211 0.000 2.317 179 Q HA 0.401 4.741 4.340 -0.000 0.000 0.229 179 Q C 0.559 176.475 176.000 -0.140 0.000 0.984 179 Q CA -0.270 55.452 55.803 -0.135 0.000 0.911 179 Q CB 0.796 29.471 28.738 -0.106 0.000 1.217 179 Q HN 0.853 nan 8.270 nan 0.000 0.501 183 G N 1.108 109.791 108.800 -0.196 0.000 2.159 183 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.227 183 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.227 183 G C -0.439 174.271 174.900 -0.317 0.000 0.986 183 G CA 0.215 45.158 45.100 -0.262 0.000 0.651 183 G HN 0.645 nan 8.290 nan 0.000 0.523 184 L N 0.127 121.186 121.223 -0.273 0.000 2.334 184 L HA 0.766 5.106 4.340 -0.000 0.000 0.273 184 L C 0.284 176.929 176.870 -0.375 0.000 1.013 184 L CA -1.956 52.748 54.840 -0.225 0.000 0.816 184 L CB 0.963 42.963 42.059 -0.099 0.000 1.278 184 L HN 0.131 nan 8.230 nan 0.000 0.431 185 Y N 0.098 120.200 120.300 -0.329 0.000 2.354 185 Y HA 0.606 5.156 4.550 -0.000 0.000 0.322 185 Y C 0.664 176.240 175.900 -0.540 0.000 1.253 185 Y CA 0.042 57.826 58.100 -0.527 0.000 1.272 185 Y CB 1.749 39.688 38.460 -0.869 0.000 1.255 185 Y HN 0.541 nan 8.280 nan 0.000 0.500 186 S N 2.143 117.817 115.700 -0.044 0.000 2.541 186 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 186 S C -1.886 172.869 174.600 0.258 0.000 1.133 186 S CA -0.650 57.643 58.200 0.155 0.000 0.876 186 S CB 0.675 63.934 63.200 0.099 0.000 1.105 186 S HN 0.577 nan 8.310 nan 0.000 0.470 187 L N 0.827 122.246 121.223 0.326 0.000 2.479 187 L HA 0.920 5.260 4.340 -0.000 0.000 0.255 187 L C -0.767 176.242 176.870 0.232 0.000 1.026 187 L CA -0.528 54.474 54.840 0.270 0.000 0.842 187 L CB 1.317 43.558 42.059 0.303 0.000 1.444 187 L HN 0.438 nan 8.230 nan 0.000 0.409 188 S N 0.067 115.926 115.700 0.265 0.000 2.536 188 S HA 0.786 5.256 4.470 -0.000 0.000 0.298 188 S C -0.852 174.010 174.600 0.436 0.000 1.083 188 S CA -0.549 57.831 58.200 0.299 0.000 0.995 188 S CB 1.625 64.957 63.200 0.219 0.000 1.058 188 S HN 0.842 nan 8.310 nan 0.000 0.488 189 S N 1.972 117.897 115.700 0.375 0.000 2.478 189 S HA 0.746 5.215 4.470 -0.000 0.000 0.312 189 S C -0.495 174.396 174.600 0.486 0.000 1.094 189 S CA -0.607 57.849 58.200 0.427 0.000 1.081 189 S CB 0.366 63.822 63.200 0.428 0.000 1.007 189 S HN 0.688 nan 8.310 nan 0.000 0.475 190 V N 2.566 122.685 119.914 0.342 0.000 3.046 190 V HA 1.003 5.123 4.120 -0.000 0.000 0.316 190 V C -0.697 175.300 176.094 -0.161 0.000 1.104 190 V CA -0.700 61.688 62.300 0.147 0.000 1.006 190 V CB 1.595 33.547 31.823 0.214 0.000 1.058 190 V HN 0.703 nan 8.190 nan 0.000 0.440 191 V N 1.834 121.530 119.914 -0.364 0.000 2.891 191 V HA 0.732 4.851 4.120 -0.000 0.000 0.304 191 V C -0.177 175.700 176.094 -0.362 0.000 1.171 191 V CA 0.491 62.498 62.300 -0.488 0.000 0.943 191 V CB 2.617 33.901 31.823 -0.899 0.000 1.037 191 V HN 1.468 nan 8.190 nan 0.000 0.427 192 T N 3.886 118.285 114.554 -0.258 0.000 2.799 192 T HA 0.797 5.147 4.350 -0.000 0.000 0.286 192 T C -0.342 174.233 174.700 -0.209 0.000 0.973 192 T CA -0.245 61.740 62.100 -0.191 0.000 1.035 192 T CB 1.280 70.089 68.868 -0.098 0.000 0.932 192 T HN 1.485 nan 8.240 nan 0.000 0.469 193 V N -0.636 119.155 119.914 -0.206 0.000 3.102 193 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 193 V C -3.167 172.878 176.094 -0.082 0.000 1.135 193 V CA -3.423 58.781 62.300 -0.161 0.000 1.022 193 V CB 1.500 33.154 31.823 -0.282 0.000 1.056 193 V HN 0.617 nan 8.190 nan 0.000 0.436 194 P HA 0.256 nan 4.420 nan 0.000 0.268 194 P C 0.799 178.100 177.300 0.002 0.000 1.204 194 P CA 0.331 63.428 63.100 -0.006 0.000 0.768 194 P CB 1.008 32.717 31.700 0.016 0.000 0.842 195 S N 1.773 117.470 115.700 -0.004 0.000 2.383 195 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 195 S C 1.745 176.358 174.600 0.021 0.000 1.030 195 S CA 1.957 60.158 58.200 0.003 0.000 1.002 195 S CB -0.629 62.570 63.200 -0.001 0.000 0.829 195 S HN 0.636 nan 8.310 nan 0.000 0.467 196 S N 1.407 117.121 115.700 0.024 0.000 2.453 196 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 196 S C 1.936 176.563 174.600 0.045 0.000 1.005 196 S CA 0.970 59.187 58.200 0.028 0.000 0.949 196 S CB -0.523 62.689 63.200 0.021 0.000 0.774 196 S HN 0.628 nan 8.310 nan 0.000 0.510 197 S N 2.490 118.230 115.700 0.067 0.000 2.447 197 S HA 0.061 4.531 4.470 -0.000 0.000 0.233 197 S C 1.758 176.446 174.600 0.145 0.000 1.006 197 S CA 0.487 58.751 58.200 0.107 0.000 0.957 197 S CB -0.878 62.423 63.200 0.170 0.000 0.773 197 S HN 0.557 nan 8.310 nan 0.000 0.507 198 L N 1.028 122.333 121.223 0.136 0.000 2.261 198 L HA 0.005 4.345 4.340 -0.000 0.000 0.216 198 L C 2.780 179.710 176.870 0.100 0.000 1.114 198 L CA 0.989 55.917 54.840 0.146 0.000 0.777 198 L CB -1.257 40.854 42.059 0.087 0.000 0.910 198 L HN 0.546 nan 8.230 nan 0.000 0.440 199 G N 0.078 108.917 108.800 0.066 0.000 2.496 199 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 199 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 199 G C 0.982 175.901 174.900 0.032 0.000 1.234 199 G CA 0.783 45.909 45.100 0.043 0.000 0.807 199 G HN 0.409 nan 8.290 nan 0.000 0.543 206 Y N 1.194 121.568 120.300 0.124 0.000 2.326 206 Y HA 0.691 5.241 4.550 -0.000 0.000 0.331 206 Y C -0.046 176.016 175.900 0.270 0.000 0.962 206 Y CA -1.077 57.158 58.100 0.226 0.000 1.167 206 Y CB 1.852 40.441 38.460 0.215 0.000 1.148 206 Y HN 0.802 nan 8.280 nan 0.000 0.463 207 I N 2.043 122.840 120.570 0.378 0.000 2.466 207 I HA 0.339 4.508 4.170 -0.000 0.000 0.289 207 I C -0.149 175.890 176.117 -0.130 0.000 1.026 207 I CA -1.341 60.032 61.300 0.121 0.000 1.078 207 I CB 0.928 38.951 38.000 0.038 0.000 1.249 207 I HN 0.925 nan 8.210 nan 0.000 0.429 208 c N 3.052 121.328 118.600 -0.539 0.000 2.369 208 c HA 0.700 5.270 4.570 -0.000 0.000 0.358 208 c C 0.175 173.956 174.090 -0.515 0.000 1.274 208 c CA -0.701 55.008 56.329 -1.034 0.000 1.935 208 c CB -1.015 40.632 42.510 -1.438 0.000 2.431 208 c HN 0.922 nan 8.230 nan 0.000 0.545 209 N N 2.142 120.575 118.700 -0.445 0.000 2.485 209 N HA 0.513 5.253 4.740 -0.000 0.000 0.243 209 N C -0.839 174.527 175.510 -0.240 0.000 0.987 209 N CA -0.379 52.516 53.050 -0.258 0.000 0.940 209 N CB 1.465 39.849 38.487 -0.172 0.000 1.122 209 N HN 0.651 nan 8.380 nan 0.000 0.509 210 V N 2.157 121.948 119.914 -0.206 0.000 2.394 210 V HA 0.396 4.516 4.120 -0.000 0.000 0.282 210 V C -0.189 175.825 176.094 -0.133 0.000 1.031 210 V CA -0.713 61.477 62.300 -0.183 0.000 0.881 210 V CB 1.198 32.903 31.823 -0.198 0.000 0.982 210 V HN 0.645 nan 8.190 nan 0.000 0.451 211 N N 2.319 120.949 118.700 -0.116 0.000 2.296 211 N HA 0.391 5.131 4.740 -0.000 0.000 0.294 211 N C -1.224 174.258 175.510 -0.047 0.000 1.033 211 N CA -0.558 52.446 53.050 -0.078 0.000 0.839 211 N CB 1.435 39.875 38.487 -0.078 0.000 1.395 211 N HN 0.769 nan 8.380 nan 0.000 0.479 212 H N 2.494 121.477 119.070 -0.143 0.000 2.791 212 H HA 0.367 4.922 4.556 -0.000 0.000 0.272 212 H C 0.439 175.713 175.328 -0.091 0.000 1.188 212 H CA -0.384 55.577 56.048 -0.145 0.000 1.436 212 H CB 0.628 30.296 29.762 -0.156 0.000 1.467 212 H HN 0.504 nan 8.280 nan 0.000 0.500 213 K N 3.076 123.306 120.400 -0.284 0.000 2.103 213 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 213 K C -0.975 175.457 176.600 -0.280 0.000 1.048 213 K CA 1.343 57.493 56.287 -0.228 0.000 0.930 213 K CB -0.690 31.708 32.500 -0.170 0.000 0.716 213 K HN 0.481 nan 8.250 nan 0.000 0.444 214 P HA -0.111 nan 4.420 nan 0.000 0.220 214 P C 1.024 178.219 177.300 -0.174 0.000 1.148 214 P CA 1.331 64.234 63.100 -0.328 0.000 0.803 214 P CB 0.118 31.569 31.700 -0.414 0.000 0.782 215 S N -2.725 112.888 115.700 -0.146 0.000 2.593 215 S HA 0.119 4.588 4.470 -0.000 0.000 0.236 215 S C 0.487 175.109 174.600 0.036 0.000 0.991 215 S CA -0.511 57.727 58.200 0.063 0.000 0.963 215 S CB -1.103 62.257 63.200 0.268 0.000 0.865 215 S HN -0.020 nan 8.310 nan 0.000 0.488 216 N N 1.791 120.475 118.700 -0.027 0.000 2.698 216 N HA -0.120 4.620 4.740 -0.000 0.000 0.258 216 N C -0.972 174.540 175.510 0.004 0.000 0.978 216 N CA 1.306 54.343 53.050 -0.022 0.000 0.777 216 N CB -1.418 37.058 38.487 -0.020 0.000 0.907 216 N HN 0.507 nan 8.380 nan 0.000 0.543 217 T N 1.209 115.782 114.554 0.031 0.000 2.824 217 T HA 0.384 4.734 4.350 -0.000 0.000 0.280 217 T C 0.391 175.087 174.700 -0.007 0.000 0.995 217 T CA -0.428 61.686 62.100 0.025 0.000 1.009 217 T CB 1.988 70.887 68.868 0.052 0.000 0.955 217 T HN -0.007 nan 8.240 nan 0.000 0.452 218 K N 2.509 122.892 120.400 -0.029 0.000 2.397 218 K HA 0.670 4.990 4.320 -0.000 0.000 0.253 218 K C -1.400 175.161 176.600 -0.064 0.000 0.932 218 K CA -0.798 55.458 56.287 -0.051 0.000 0.795 218 K CB 2.517 34.988 32.500 -0.048 0.000 1.159 218 K HN 0.307 nan 8.250 nan 0.000 0.424 219 V N 2.295 122.156 119.914 -0.089 0.000 2.577 219 V HA 0.254 4.374 4.120 -0.000 0.000 0.303 219 V C -0.919 175.104 176.094 -0.119 0.000 1.042 219 V CA -1.049 61.191 62.300 -0.101 0.000 0.872 219 V CB 2.030 33.779 31.823 -0.124 0.000 0.998 219 V HN 0.657 nan 8.190 nan 0.000 0.423 220 D N 3.638 123.979 120.400 -0.099 0.000 2.256 220 D HA 0.542 5.182 4.640 -0.000 0.000 0.240 220 D C -0.397 175.849 176.300 -0.091 0.000 1.062 220 D CA -0.496 53.441 54.000 -0.105 0.000 0.832 220 D CB 2.494 43.249 40.800 -0.075 0.000 1.135 220 D HN 0.455 nan 8.370 nan 0.000 0.484 221 K N 1.972 122.306 120.400 -0.110 0.000 2.463 221 K HA 0.281 4.601 4.320 -0.000 0.000 0.255 221 K C -0.472 176.117 176.600 -0.017 0.000 0.942 221 K CA -0.692 55.556 56.287 -0.065 0.000 0.814 221 K CB 1.565 34.016 32.500 -0.081 0.000 1.122 221 K HN 0.144 nan 8.250 nan 0.000 0.425 226 E N 4.885 125.172 120.200 0.144 0.000 2.263 226 E HA 0.620 4.970 4.350 -0.000 0.000 0.264 226 E C -2.532 174.125 176.600 0.094 0.000 0.923 226 E CA -2.093 54.380 56.400 0.123 0.000 0.802 226 E CB 2.607 32.363 29.700 0.094 0.000 1.228 226 E HN 0.472 nan 8.360 nan 0.000 0.417 227 P HA -0.013 nan 4.420 nan 0.000 0.266 227 P C -0.949 176.381 177.300 0.050 0.000 1.195 227 P CA 0.168 63.302 63.100 0.057 0.000 0.768 227 P CB 0.582 32.312 31.700 0.051 0.000 0.838 228 K N 1.421 121.846 120.400 0.041 0.000 2.201 228 K HA 0.469 4.789 4.320 -0.000 0.000 0.278 228 K C -0.132 176.484 176.600 0.027 0.000 1.027 228 K CA -0.226 56.081 56.287 0.034 0.000 0.909 228 K CB 0.534 33.052 32.500 0.030 0.000 1.062 228 K HN 0.515 nan 8.250 nan 0.000 0.465 229 S N 0.000 115.715 115.700 0.025 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.212 58.200 0.020 0.000 1.107 229 S CB 0.000 63.212 63.200 0.020 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517